N-{[(3S,4S)-3-hydroxy-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl]methyl}acetamide

• ChemBase编号: 504384
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(ncc(CN2C[C@H]([C@H](CNC(=O)C)CC2)O)cn1)N1CCCCC1
• Canonical SMILES: CC(=O)NC[C@@H]1CCN(C[C@H]1O)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c1-14(24)19-11-16-5-8-22(13-17(16)25)12-15-9-20-18(21-10-15)23-6-3-2-4-7-23/h9-10,16-17,25H,2-8,11-13H2,1H3,(H,19,24)/t16-,17+/m0/s1
• InChIKey: LLJXJSHGDRWVRK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl]methyl}acetamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.468231
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8663563
• LogD (pH = 7.4): -0.24603783
• Log P: 0.0856065
• 摩尔折射率: 98.6879 cm^3
• 极化性: 37.36708 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.05
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5